Architecture of the NWChemEx GitHub Organization

What is a GitHub Organization?

A GitHub organization is a shared account where groups of people can collaborate across many projects at once. Owners and administrators can manage member access to the organization’s data and projects with sophisticated security and administrative features. Organizations can also use GitHub’s team management features to manage access to repositories, projects, and other resources.

Why Do We Need an Organization?

We have decided to develop NWChemEx through GitHub in order to take advantage of the collaboration and project management features provided by GitHub. At the same time we know that NWChemEx will be a large-scale project, and we need a way to organize and manage the various repositories and contributors. GitHub organizations are GitHub’s solution to these problems.

Responsibilities

The NWChemEx organization is responsible for:

  1. Maintaining the core software stack, including the framework, plugins, and driver.
  2. Providing both developer and user-facing documentation.
  3. Managing devops tools and infrastructure.

Architecture

Schematic of the NWChemEx organization on GitHub.

The NWChemEx organization contains a series of repositories, which in the above schematic are labeled according to their purpose:

  • The framework, known as the simulation development environment (SimDE), is the core of the NWChemEx software stack. It provides the infrastructure and APIs needed to develop modules that compute properties.

    • Main discussion: simde_architecture.
  • The plugins are modules that compute properties. They depend on the framework for the infrastructure and APIs needed to interface with the ecosystem. Plugins are developed and maintained independently of the framework. While some are developed by the NWChemEx team, we anticipate that many will be developed and hosted by external organizations.
  • The NWChemEx driver is a repository that provides a single interface wrapping the framework and plugins. It provides a more traditional electronic structure interface and is intended to be the primary interface for end users of the NWChemEx software stack.

  • The documentation repository consolidates developer-facing documentation that is applicable to all repositories in the NWChemEx ecosystem into a single location. All repositories are expected to provide their own developer (and user) documentation, while being encouraged to liberally link to the documentation repository for information that is applicable to all repositories.

    • The documentation repo is the current repository, and this document is part of it.

  • The build system is a repository that provides reusable CMake modules that can be leveraged across the NWChemEx ecosystem.

    • Main discussion: build_system_design.

  • The CI/CD repository manages common continuous integration and continuous deployment infrastructure for the NWChemEx ecosystem.

    • TODO: Add a link to the CI/CD design page.